PubChemLite - 617695-23-5 (C25H20BrFN2O5S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C(S1)N2C(/C(=C(/C3=CC(=C(C=C3)C)F)\O)/C(=O)C2=O)C4=CC=C(C=C4)Br)C

InChI

InChI=1S/C25H20BrFN2O5S/c1-4-34-24(33)22-13(3)28-25(35-22)29-19(14-7-9-16(26)10-8-14)18(21(31)23(29)32)20(30)15-6-5-12(2)17(27)11-15/h5-11,19,30H,4H2,1-3H3/b20-18+

InChIKey

LERAVRVDMQCFJM-CZIZESTLSA-N

Compound name

ethyl 2-[(3E)-2-(4-bromophenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	559.03328	216.6
[M+Na]+	581.01522	228.2
[M-H]-	557.01872	228.5
[M+NH4]+	576.05982	226.7
[M+K]+	596.98916	215.4
[M+H-H2O]+	541.02326	215.2
[M+HCOO]-	603.02420	226.7
[M+CH3COO]-	617.03985	241.2
[M+Na-2H]-	579.00067	208.1
[M]+	558.02545	238.8
[M]-	558.02655	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.03328

216.6

[M+Na]+

581.01522

228.2

[M-H]-

557.01872

228.5

[M+NH4]+

576.05982

226.7

[M+K]+

596.98916

215.4

[M+H-H2O]+

541.02326

215.2

[M+HCOO]-

603.02420

226.7

[M+CH3COO]-

617.03985

241.2

[M+Na-2H]-

579.00067

208.1

[M]+

558.02545

238.8

[M]-

558.02655

238.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

617695-23-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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